4-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-N-(oxan-4-yl)morpholine-2-carboxamide

• ChemBase编号: 611372
• 分子式: C19H24N2O6
• 平均质量: 376.40366
• 单一同位素质量: 376.1634365
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)CC(C(=O)NC2CCOCC2)OCC1
• Canonical SMILES: O=C(C1OCCN(C1)C(=O)Cc1ccc2c(c1)OCO2)NC1CCOCC1
• InChI: InChI=1S/C19H24N2O6/c22-18(10-13-1-2-15-16(9-13)27-12-26-15)21-5-8-25-17(11-21)19(23)20-14-3-6-24-7-4-14/h1-2,9,14,17H,3-8,10-12H2,(H,20,23)
• InChIKey: PHVKBJYGOSDKCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-N-(oxan-4-yl)morpholine-2-carboxamide
• IUPAC传统名: 4-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-N-(oxan-4-yl)morpholine-2-carboxamide
• 别名: 4-(1,3-benzodioxol-5-ylacetyl)-N-(tetrahydro-2H-pyran-4-yl)-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.598844
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.27600423
• LogD (pH = 7.4): -0.27600425
• Log P: -0.27600423
• 摩尔折射率: 94.8469 cm^3
• 极化性: 37.332363 Å^3
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.25
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 4